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Geometry for C6H5CHO (benzaldehyde) 1A' CS

1910171554
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H INChIKey=HUMNYLRZRPPJDN-UHFFFAOYSA-N

PBE1PBE/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5682 0.0000   0.5265 -0.2137 0.0000
C2 -1.0399 -0.3602 0.0000   -0.7248 -0.8282 0.0000
C3 -0.7535 -1.7121 0.0000   -1.8697 -0.0543 0.0000
C4 0.5697 -2.1431 0.0000   -1.7716 1.3338 0.0000
C5 1.6081 -1.2231 0.0000   -0.5286 1.9500 0.0000
C6 1.3213 0.1328 0.0000   0.6199 1.1744 0.0000
C7 -0.2834 2.0146 0.0000   1.7601 -1.0202 0.0000
O8 -1.3857 2.5019 0.0000   1.7971 -2.2248 0.0000
H9 0.6205 2.6599 0.0000   2.6980 -0.4253 0.0000
H10 -2.0605 0.0031 0.0000   -0.7720 -1.9104 0.0000
H11 -1.5575 -2.4378 0.0000   -2.8446 -0.5265 0.0000
H12 0.7901 -3.2040 0.0000   -2.6717 1.9370 0.0000
H13 2.6362 -1.5634 0.0000   -0.4573 3.0306 0.0000
H14 2.1231 0.8641 0.0000   1.5990 1.6423 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3940 2.4015 2.7705 2.4072 1.3912 1.4739 2.3789 2.1818 2.1366 3.3856 3.8541 3.3902 2.1436
C2 1.3940 1.3819 2.4021 2.7851 2.4121 2.4923 2.8828 3.4464 1.0832 2.1412 3.3818 3.8681 3.3917
C3 2.4015 1.3819 1.3916 2.4117 2.7763 3.7562 4.2611 4.5827 2.1564 1.0832 2.1467 3.3930 3.8615
C4 2.7705 2.4021 1.3916 1.3874 2.3968 4.2444 5.0398 4.8032 3.3947 2.1476 1.0835 2.1463 3.3847
C5 2.4072 2.7851 2.4117 1.3874 1.3859 3.7497 4.7789 4.0066 3.8681 3.3907 2.1432 1.0830 2.1497
C6 1.3912 2.4121 2.7763 2.3968 1.3859 2.4731 3.5973 2.6224 3.3842 3.8595 3.3788 2.1462 1.0852
C7 1.4739 2.4923 3.7562 4.2444 3.7497 2.4731 1.2052 1.1106 2.6840 4.6311 5.3279 4.6180 2.6674
O8 2.3789 2.8828 4.2611 5.0398 4.7789 3.5973 1.2052 2.0124 2.5883 4.9427 6.1067 5.7186 3.8722
H9 2.1818 3.4464 4.5827 4.8032 4.0066 2.6224 1.1106 2.0124 3.7744 5.5435 5.8663 4.6796 2.3415
H10 2.1366 1.0832 2.1564 3.3947 3.8681 3.3842 2.6840 2.5883 3.7744 2.4922 4.2908 4.9510 4.2712
H11 3.3856 2.1412 1.0832 2.1476 3.3907 3.8595 4.6311 4.9427 5.5435 2.4922 2.4695 4.2840 4.9447
H12 3.8541 3.3818 2.1467 1.0835 2.1432 3.3788 5.3279 6.1067 5.8663 4.2908 2.4695 2.4698 4.2809
H13 3.3902 3.8681 3.3930 2.1463 1.0830 2.1462 4.6180 5.7186 4.6796 4.9510 4.2840 2.4698 2.4811
H14 2.1436 3.3917 3.8615 3.3847 2.1497 1.0852 2.6674 3.8722 2.3415 4.2712 4.9447 4.2809 2.4811
Maximum atom distance is 6.1067Å between atoms O8 and H12.
picture of benzaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 119.791 C1 C6 C5 120.184
C1 C7 O8 124.935 C2 C1 C6 120.006
C2 C1 C7 120.668 C2 C3 C4 120.008
C3 C4 C5 120.414 C4 C5 C6 119.596
C6 C1 C7 119.325
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.653 C1 C6 H14 119.396
C1 C7 H9 114.433 C2 C3 H11 120.106
C3 C2 H10 121.556 C3 C4 H12 119.779
C4 C3 H11 119.886 C4 C5 H13 120.144
C5 C4 H12 119.807 C5 C6 H14 120.420
C6 C5 H13 120.259 O8 C7 H9 120.632

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.